N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C17H16N2O3S — CID 71979824

IUPACN-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCCC(O)c1ccccc1)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C17H16N2O3S/c20-14(11-4-2-1-3-5-11)8-9-18-16(21)12-6-7-13-15(10-12)22-17(23)19-13/h1-7,10,14,20H,8-9H2,(H,18,21)(H,19,23)
InChIKeySPLWDPFHOMFSLJ-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.34
Rot. Bonds5

About N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 71979824) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID71979824
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCCC(O)c1ccccc1)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C17H16N2O3S/c20-14(11-4-2-1-3-5-11)8-9-18-16(21)12-6-7-13-15(10-12)22-17(23)19-13/h1-7,10,14,20H,8-9H2,(H,18,21)(H,19,23)
InChIKeySPLWDPFHOMFSLJ-UHFFFAOYSA-N
XLogP3.34
TPSA78.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 71979824) is N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is O=C(NCCC(O)c1ccccc1)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is SPLWDPFHOMFSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-14(11-4-2-1-3-5-11)8-9-18-16(21)12-6-7-13-15(10-12)22-17(23)19-13/h1-7,10,14,20H,8-9H2,(H,18,21)(H,19,23).
What are the key properties of N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-phenylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 71979824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).